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DOE OSTI · 1285008

Materials Data on Nb6HI11 by Materials Project

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Abstract

HNb6I11 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. The Nb–H bond length is 2.04 Å. There are a spread of Nb–I bond distances ranging from 2.87–3.00 Å. In the second Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. The Nb–H bond length is 2.06 Å. There are a spread of Nb–I bond distances ranging from 2.85–3.02 Å. In the third Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. The Nb–H bond length is 2.05 Å. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. H1- is bonded in an octahedral geometry to six Nb2+ atoms. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Nb2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to two Nb2+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the sixth I1- site, I1- is bonded in a 6-coordinate geometry to three Nb2+ atoms.

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36 MATERIALS SCIENCEcrystal structureH-I-NbNb6HI11

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2020-05-02. Materials Data on Nb6HI11 by Materials Project. https://doi.org/10.17188/1285008

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